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Information card for entry 2107966
Preview
| Coordinates | 2107966.cif |
|---|---|
| Structure factors | 2107966.hkl |
| Original IUCr paper | HTML |
| Formula | C9 H16 S Si |
|---|---|
| Calculated formula | C9 H16 S Si |
| SMILES | [Si](C#C/C=C(SC)/C)(C)(C)C |
| Title of publication | Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions |
| Authors of publication | Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 753 - 762 |
| a | 5.6366 ± 0.0004 Å |
| b | 11.0112 ± 0.0008 Å |
| c | 17.8309 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1106.69 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0276 |
| Weighted residual factors for all reflections included in the refinement | 0.0281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.52 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186841 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2107966, 2107967, 2107968, 2107969 via cif-deposit CGI script. |
2107966.cif 2107966.hkl |
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Users of the data should acknowledge the original authors of the
structural data.